#------------------------------------------------------------------------------
#$Date: 2019-12-20 23:45:57 +0200 (Fri, 20 Dec 2019) $
#$Revision: 245438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/72/4517230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517230
loop_
_publ_author_name
'Alice Heskia'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Foiling Normal Patterns of Crystallization by Design. Polymorphism of
 Phosphangulene Chalcogenides
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              5390
_journal_page_last               5406
_journal_paper_doi               10.1021/acs.cgd.9b00907
_journal_volume                  19
_journal_year                    2019
_chemical_formula_moiety         'C18 H9 O4 P'
_chemical_formula_sum            'C18 H9 O4 P'
_chemical_formula_weight         320.22
_chemical_name_common            'phosphangulene oxide'
_chemical_name_systematic
4,8,12-Trioxa-12c-oxophospha-4,8,12,12c-tetrahydrodibenzo(cd,mn)pyrene
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2018-10-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.879(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9199(5)
_cell_length_b                   11.8932(5)
_cell_length_c                   11.8950(6)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.677
_cell_measurement_theta_min      3.304
_cell_volume                     1373.31(11)
_computing_cell_refinement
;
SAINT (2013) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25072
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.674
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.2103
_exptl_absorpt_correction_T_min  0.1153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.5483.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       0.0048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0649P)²+0.7015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5983
_reflns_number_total             6277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            phango_e_jw2113.cif
_cod_data_source_block           jw2113
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4517230
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.29635(8) 0.34026(7) 0.51453(7) 0.02535(19) Uani 1 1 d . . . . .
O1A O 0.0440(3) 0.4185(2) 0.3518(2) 0.0340(6) Uani 1 1 d . . . . .
O2A O 0.5133(3) 0.2962(2) 0.3779(2) 0.0335(5) Uani 1 1 d . . . . .
O3A O 0.3980(3) 0.5309(2) 0.6751(2) 0.0306(5) Uani 1 1 d . . . . .
O4A O 0.2626(3) 0.2386(2) 0.5747(2) 0.0308(5) Uani 1 1 d . . . . .
C1A C 0.2708(3) 0.3367(3) 0.3647(3) 0.0284(6) Uani 1 1 d . . . . .
C2A C 0.1442(4) 0.3705(3) 0.2994(3) 0.0303(7) Uani 1 1 d . . . . .
C3A C 0.1173(4) 0.3565(3) 0.1814(3) 0.0341(8) Uani 1 1 d . . . . .
H3A H 0.029300 0.373426 0.135672 0.041 Uiso 1 1 calc R . . . .
C4A C 0.2246(4) 0.3165(3) 0.1317(3) 0.0361(8) Uani 1 1 d . . . . .
H4A H 0.205922 0.302403 0.051366 0.043 Uiso 1 1 calc R . . . .
C5A C 0.3568(4) 0.2964(3) 0.1943(3) 0.0351(8) Uani 1 1 d . . . . .
H5A H 0.428861 0.274404 0.157272 0.042 Uiso 1 1 calc R . . . .
C6A C 0.3803(4) 0.3095(3) 0.3125(3) 0.0291(7) Uani 1 1 d . . . . .
C7A C 0.4641(3) 0.3944(3) 0.5439(3) 0.0276(7) Uani 1 1 d . . . . .
C8A C 0.5558(4) 0.3647(3) 0.4740(3) 0.0289(7) Uani 1 1 d . . . . .
C9A C 0.6891(4) 0.4047(3) 0.4986(3) 0.0341(8) Uani 1 1 d . . . . .
H9A H 0.753954 0.382194 0.454281 0.041 Uiso 1 1 calc R . . . .
C10A C 0.7262(4) 0.4794(3) 0.5905(3) 0.0355(8) Uani 1 1 d . . . . .
H10A H 0.819441 0.503121 0.611826 0.043 Uiso 1 1 calc R . . . .
C11A C 0.6310(4) 0.5203(3) 0.6522(3) 0.0321(7) Uani 1 1 d . . . . .
H11A H 0.657518 0.574235 0.711541 0.039 Uiso 1 1 calc R . . . .
C12A C 0.4978(4) 0.4806(3) 0.6249(3) 0.0284(7) Uani 1 1 d . . . . .
C13A C 0.2078(4) 0.4657(3) 0.5274(3) 0.0282(7) Uani 1 1 d . . . . .
C14A C 0.0875(4) 0.4888(3) 0.4474(3) 0.0290(7) Uani 1 1 d . . . . .
C15A C 0.0106(4) 0.5829(3) 0.4613(3) 0.0344(8) Uani 1 1 d . . . . .
H15A H -0.074580 0.598238 0.410520 0.041 Uiso 1 1 calc R . . . .
C16A C 0.0631(4) 0.6546(3) 0.5529(3) 0.0362(8) Uani 1 1 d . . . . .
H16A H 0.008372 0.716767 0.566314 0.043 Uiso 1 1 calc R . . . .
C17A C 0.1909(4) 0.6402(3) 0.6254(3) 0.0330(7) Uani 1 1 d . . . . .
H17A H 0.225982 0.693390 0.683692 0.040 Uiso 1 1 calc R . . . .
C18A C 0.2652(4) 0.5448(3) 0.6091(3) 0.0295(7) Uani 1 1 d . . . . .
P1B P 0.21647(9) 0.65649(7) 0.97983(7) 0.0275(2) Uani 1 1 d . . . . .
O1B O 0.4854(2) 0.5389(2) 1.0640(2) 0.0339(5) Uani 1 1 d . . . . .
O2B O 0.0337(3) 0.4975(2) 0.8254(2) 0.0332(5) Uani 1 1 d . . . . .
O3B O 0.0923(3) 0.6980(2) 1.1850(2) 0.0363(6) Uani 1 1 d . . . . .
O4B O 0.2380(3) 0.7622(2) 0.9212(2) 0.0376(6) Uani 1 1 d . . . . .
C1B C 0.2681(4) 0.5293(3) 0.9274(3) 0.0279(6) Uani 1 1 d . . . . .
C2B C 0.3983(4) 0.4865(3) 0.9726(3) 0.0294(7) Uani 1 1 d . . . . .
C3B C 0.4415(4) 0.3875(3) 0.9282(3) 0.0353(8) Uani 1 1 d . . . . .
H3B H 0.531799 0.358847 0.955134 0.042 Uiso 1 1 calc R . . . .
C4B C 0.3475(4) 0.3319(3) 0.8429(3) 0.0362(8) Uani 1 1 d . . . . .
H4B H 0.377580 0.267360 0.807931 0.043 Uiso 1 1 calc R . . . .
C5B C 0.2123(4) 0.3667(3) 0.8068(3) 0.0338(8) Uani 1 1 d . . . . .
H5B H 0.149193 0.324066 0.752247 0.041 Uiso 1 1 calc R . . . .
C6B C 0.1716(4) 0.4647(3) 0.8521(3) 0.0289(7) Uani 1 1 d . . . . .
C7B C 0.0503(3) 0.6152(3) 0.9935(3) 0.0297(7) Uani 1 1 d . . . . .
C8B C -0.0227(4) 0.5388(3) 0.9154(3) 0.0299(7) Uani 1 1 d . . . . .
C9B C -0.1482(4) 0.4983(3) 0.9302(3) 0.0365(8) Uani 1 1 d . . . . .
H9B H -0.200295 0.448372 0.875626 0.044 Uiso 1 1 calc R . . . .
C10B C -0.1972(4) 0.5319(4) 1.0264(4) 0.0373(8) Uani 1 1 d . . . . .
H10B H -0.285832 0.507666 1.034807 0.045 Uiso 1 1 calc R . . . .
C11B C -0.1195(4) 0.6004(3) 1.1110(4) 0.0370(8) Uani 1 1 d . . . . .
H11B H -0.152863 0.619953 1.177804 0.044 Uiso 1 1 calc R . . . .
C12B C 0.0073(4) 0.6394(3) 1.0956(3) 0.0323(7) Uani 1 1 d . . . . .
C13B C 0.2996(3) 0.6394(3) 1.1239(3) 0.0288(7) Uani 1 1 d . . . . .
C14B C 0.4276(4) 0.5868(3) 1.1505(3) 0.0291(7) Uani 1 1 d . . . . .
C15B C 0.4983(4) 0.5806(3) 1.2632(3) 0.0337(8) Uani 1 1 d . . . . .
H15B H 0.588084 0.548935 1.282070 0.040 Uiso 1 1 calc R . . . .
C16B C 0.4344(4) 0.6218(3) 1.3482(3) 0.0358(8) Uani 1 1 d . . . . .
H16B H 0.484543 0.622590 1.425387 0.043 Uiso 1 1 calc R . . . .
C17B C 0.2993(4) 0.6622(3) 1.3248(3) 0.0346(8) Uani 1 1 d . . . . .
H17B H 0.255865 0.685463 1.385024 0.042 Uiso 1 1 calc R . . . .
C18B C 0.2306(4) 0.6673(3) 1.2113(3) 0.0313(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4A P1A C1A 118.28(16) . .
O4A P1A C7A 120.31(16) . .
O4A P1A C13A 119.09(15) . .
C1A P1A C7A 98.34(17) . .
C1A P1A C13A 98.02(17) . .
C7A P1A C13A 98.18(17) . .
C2A O1A C14A 118.4(3) . .
C6A O2A C8A 118.8(3) . .
C12A O3A C18A 118.7(3) . .
C2A C1A P1A 119.1(3) . .
C2A C1A C6A 120.9(3) . .
C6A C1A P1A 119.8(3) . .
C1A C2A O1A 120.7(3) . .
C3A C2A O1A 119.6(3) . .
C3A C2A C1A 119.6(3) . .
C2A C3A H3A 121.2 . .
C2A C3A C4A 117.6(3) . .
C4A C3A H3A 121.2 . .
C3A C4A H4A 118.4 . .
C5A C4A C3A 123.2(3) . .
C5A C4A H4A 118.4 . .
C4A C5A H5A 121.1 . .
C6A C5A C4A 117.9(3) . .
C6A C5A H5A 121.1 . .
C1A C6A O2A 120.7(3) . .
C5A C6A O2A 119.7(3) . .
C5A C6A C1A 119.6(3) . .
C8A C7A P1A 119.7(3) . .
C8A C7A C12A 120.1(3) . .
C12A C7A P1A 119.3(3) . .
O2A C8A C7A 120.7(3) . .
C9A C8A O2A 119.3(3) . .
C9A C8A C7A 120.0(3) . .
C8A C9A H9A 120.9 . .
C8A C9A C10A 118.1(3) . .
C10A C9A H9A 120.9 . .
C9A C10A H10A 118.8 . .
C11A C10A C9A 122.3(3) . .
C11A C10A H10A 118.8 . .
C10A C11A H11A 120.8 . .
C12A C11A C10A 118.4(3) . .
C12A C11A H11A 120.8 . .
O3A C12A C7A 121.3(3) . .
C11A C12A O3A 119.0(3) . .
C11A C12A C7A 119.7(3) . .
C14A C13A P1A 118.8(3) . .
C18A C13A P1A 119.8(3) . .
C18A C13A C14A 121.0(3) . .
C13A C14A O1A 120.9(3) . .
C15A C14A O1A 119.5(3) . .
C15A C14A C13A 119.6(3) . .
C14A C15A H15A 121.3 . .
C14A C15A C16A 117.5(3) . .
C16A C15A H15A 121.3 . .
C15A C16A H16A 118.1 . .
C17A C16A C15A 123.7(3) . .
C17A C16A H16A 118.1 . .
C16A C17A H17A 121.4 . .
C18A C17A C16A 117.2(3) . .
C18A C17A H17A 121.4 . .
C13A C18A O3A 121.1(3) . .
C13A C18A C17A 119.9(3) . .
C17A C18A O3A 119.0(3) . .
O4B P1B C1B 119.12(16) . .
O4B P1B C7B 120.77(16) . .
O4B P1B C13B 118.40(17) . .
C1B P1B C7B 98.04(17) . .
C1B P1B C13B 97.73(16) . .
C13B P1B C7B 97.97(16) . .
C2B O1B C14B 118.4(3) . .
C6B O2B C8B 116.9(3) . .
C18B O3B C12B 116.9(3) . .
C2B C1B P1B 119.7(3) . .
C2B C1B C6B 120.4(3) . .
C6B C1B P1B 119.4(3) . .
O1B C2B C1B 121.2(3) . .
O1B C2B C3B 119.0(3) . .
C1B C2B C3B 119.8(3) . .
C2B C3B H3B 121.2 . .
C2B C3B C4B 117.6(3) . .
C4B C3B H3B 121.2 . .
C3B C4B H4B 118.5 . .
C5B C4B C3B 122.9(4) . .
C5B C4B H4B 118.5 . .
C4B C5B H5B 120.8 . .
C6B C5B C4B 118.3(4) . .
C6B C5B H5B 120.8 . .
O2B C6B C1B 120.2(3) . .
C5B C6B O2B 120.0(3) . .
C5B C6B C1B 119.8(3) . .
C8B C7B P1B 119.3(3) . .
C8B C7B C12B 120.3(3) . .
C12B C7B P1B 118.8(3) . .
C7B C8B O2B 120.5(3) . .
C9B C8B O2B 119.3(3) . .
C9B C8B C7B 120.1(3) . .
C8B C9B H9B 120.6 . .
C8B C9B C10B 118.8(4) . .
C10B C9B H9B 120.6 . .
C9B C10B H10B 119.1 . .
C9B C10B C11B 121.8(4) . .
C11B C10B H10B 119.1 . .
C10B C11B H11B 120.7 . .
C12B C11B C10B 118.7(4) . .
C12B C11B H11B 120.7 . .
C7B C12B O3B 121.2(3) . .
C11B C12B O3B 119.1(3) . .
C11B C12B C7B 119.6(3) . .
C14B C13B P1B 119.8(3) . .
C14B C13B C18B 120.1(3) . .
C18B C13B P1B 119.7(3) . .
C13B C14B O1B 120.6(3) . .
C15B C14B O1B 119.3(3) . .
C15B C14B C13B 120.1(3) . .
C14B C15B H15B 121.0 . .
C14B C15B C16B 118.1(3) . .
C16B C15B H15B 121.0 . .
C15B C16B H16B 118.7 . .
C15B C16B C17B 122.6(3) . .
C17B C16B H16B 118.7 . .
C16B C17B H17B 121.0 . .
C18B C17B C16B 118.0(3) . .
C18B C17B H17B 121.0 . .
O3B C18B C13B 120.4(3) . .
C17B C18B O3B 119.8(3) . .
C17B C18B C13B 119.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1A O4A 1.478(3) .
P1A C1A 1.748(3) .
P1A C7A 1.751(3) .
P1A C13A 1.753(4) .
O1A C2A 1.399(4) .
O1A C14A 1.406(4) .
O2A C6A 1.396(4) .
O2A C8A 1.396(4) .
O3A C12A 1.392(4) .
O3A C18A 1.397(4) .
C1A C2A 1.393(5) .
C1A C6A 1.396(5) .
C2A C3A 1.384(5) .
C3A H3A 0.9500 .
C3A C4A 1.403(6) .
C4A H4A 0.9500 .
C4A C5A 1.389(6) .
C5A H5A 0.9500 .
C5A C6A 1.385(5) .
C7A C8A 1.398(5) .
C7A C12A 1.399(5) .
C8A C9A 1.380(5) .
C9A H9A 0.9500 .
C9A C10A 1.398(6) .
C10A H10A 0.9500 .
C10A C11A 1.397(6) .
C11A H11A 0.9500 .
C11A C12A 1.378(5) .
C13A C14A 1.392(5) .
C13A C18A 1.388(5) .
C14A C15A 1.384(5) .
C15A H15A 0.9500 .
C15A C16A 1.397(6) .
C16A H16A 0.9500 .
C16A C17A 1.389(5) .
C17A H17A 0.9500 .
C17A C18A 1.388(5) .
P1B O4B 1.474(3) .
P1B C1B 1.753(4) .
P1B C7B 1.759(3) .
P1B C13B 1.754(4) .
O1B C2B 1.389(4) .
O1B C14B 1.398(4) .
O2B C6B 1.395(4) .
O2B C8B 1.395(4) .
O3B C12B 1.399(4) .
O3B C18B 1.391(4) .
C1B C2B 1.389(5) .
C1B C6B 1.399(5) .
C2B C3B 1.394(5) .
C3B H3B 0.9500 .
C3B C4B 1.396(6) .
C4B H4B 0.9500 .
C4B C5B 1.384(6) .
C5B H5B 0.9500 .
C5B C6B 1.380(5) .
C7B C8B 1.391(5) .
C7B C12B 1.397(5) .
C8B C9B 1.380(5) .
C9B H9B 0.9500 .
C9B C10B 1.391(6) .
C10B H10B 0.9500 .
C10B C11B 1.397(6) .
C11B H11B 0.9500 .
C11B C12B 1.388(5) .
C13B C14B 1.392(5) .
C13B C18B 1.398(5) .
C14B C15B 1.382(5) .
C15B H15B 0.9500 .
C15B C16B 1.389(6) .
C16B H16B 0.9500 .
C16B C17B 1.397(6) .
C17B H17B 0.9500 .
C17B C18B 1.383(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P1A C1A C2A O1A 7.2(5) . . . .
P1A C1A C2A C3A -172.9(3) . . . .
P1A C1A C6A O2A -6.6(5) . . . .
P1A C1A C6A C5A 174.0(3) . . . .
P1A C7A C8A O2A 2.8(4) . . . .
P1A C7A C8A C9A -178.3(3) . . . .
P1A C7A C12A O3A -5.6(4) . . . .
P1A C7A C12A C11A 177.2(3) . . . .
P1A C13A C14A O1A -5.8(5) . . . .
P1A C13A C14A C15A 175.0(3) . . . .
P1A C13A C18A O3A 5.4(4) . . . .
P1A C13A C18A C17A -175.1(3) . . . .
O1A C2A C3A C4A 175.0(3) . . . .
O1A C14A C15A C16A -175.4(3) . . . .
O2A C8A C9A C10A 175.6(3) . . . .
O4A P1A C1A C2A 90.5(3) . . . .
O4A P1A C1A C6A -94.9(3) . . . .
O4A P1A C7A C8A 95.4(3) . . . .
O4A P1A C7A C12A -95.0(3) . . . .
O4A P1A C13A C14A -90.8(3) . . . .
O4A P1A C13A C18A 95.7(3) . . . .
C1A P1A C7A C8A -34.4(3) . . . .
C1A P1A C7A C12A 135.2(3) . . . .
C1A P1A C13A C14A 38.0(3) . . . .
C1A P1A C13A C18A -135.5(3) . . . .
C1A C2A C3A C4A -4.9(5) . . . .
C2A O1A C14A C13A -36.5(5) . . . .
C2A O1A C14A C15A 142.7(3) . . . .
C2A C1A C6A O2A 167.9(3) . . . .
C2A C1A C6A C5A -11.5(5) . . . .
C2A C3A C4A C5A -3.6(5) . . . .
C3A C4A C5A C6A 4.5(5) . . . .
C4A C5A C6A O2A -176.5(3) . . . .
C4A C5A C6A C1A 3.0(5) . . . .
C6A O2A C8A C7A 37.4(4) . . . .
C6A O2A C8A C9A -141.6(3) . . . .
C6A C1A C2A O1A -167.4(3) . . . .
C6A C1A C2A C3A 12.5(5) . . . .
C7A P1A C1A C2A -138.3(3) . . . .
C7A P1A C1A C6A 36.3(3) . . . .
C7A P1A C13A C14A 137.7(3) . . . .
C7A P1A C13A C18A -35.8(3) . . . .
C7A C8A C9A C10A -3.3(5) . . . .
C8A O2A C6A C1A -35.3(4) . . . .
C8A O2A C6A C5A 144.1(3) . . . .
C8A C7A C12A O3A 163.9(3) . . . .
C8A C7A C12A C11A -13.3(5) . . . .
C8A C9A C10A C11A -4.6(5) . . . .
C9A C10A C11A C12A 3.6(5) . . . .
C10A C11A C12A O3A -171.9(3) . . . .
C10A C11A C12A C7A 5.4(5) . . . .
C12A O3A C18A C13A 35.2(5) . . . .
C12A O3A C18A C17A -144.3(3) . . . .
C12A C7A C8A O2A -166.7(3) . . . .
C12A C7A C8A C9A 12.3(5) . . . .
C13A P1A C1A C2A -38.8(3) . . . .
C13A P1A C1A C6A 135.8(3) . . . .
C13A P1A C7A C8A -133.8(3) . . . .
C13A P1A C7A C12A 35.8(3) . . . .
C13A C14A C15A C16A 3.7(5) . . . .
C14A O1A C2A C1A 35.7(5) . . . .
C14A O1A C2A C3A -144.2(3) . . . .
C14A C13A C18A O3A -168.0(3) . . . .
C14A C13A C18A C17A 11.5(5) . . . .
C14A C15A C16A C17A 4.1(6) . . . .
C15A C16A C17A C18A -4.2(5) . . . .
C16A C17A C18A O3A 175.9(3) . . . .
C16A C17A C18A C13A -3.6(5) . . . .
C18A O3A C12A C7A -35.1(4) . . . .
C18A O3A C12A C11A 142.2(3) . . . .
C18A C13A C14A O1A 167.6(3) . . . .
C18A C13A C14A C15A -11.5(5) . . . .
P1B C1B C2B O1B 4.3(5) . . . .
P1B C1B C2B C3B -177.7(3) . . . .
P1B C1B C6B O2B -4.4(4) . . . .
P1B C1B C6B C5B 177.5(3) . . . .
P1B C7B C8B O2B -1.7(5) . . . .
P1B C7B C8B C9B 174.7(3) . . . .
P1B C7B C12B O3B 1.7(5) . . . .
P1B C7B C12B C11B -175.4(3) . . . .
P1B C13B C14B O1B -5.5(4) . . . .
P1B C13B C14B C15B 175.2(3) . . . .
P1B C13B C18B O3B 6.3(5) . . . .
P1B C13B C18B C17B -175.1(3) . . . .
O1B C2B C3B C4B 174.8(3) . . . .
O1B C14B C15B C16B -175.6(3) . . . .
O2B C8B C9B C10B 173.9(3) . . . .
O4B P1B C1B C2B 93.1(3) . . . .
O4B P1B C1B C6B -95.5(3) . . . .
O4B P1B C7B C8B 97.4(3) . . . .
O4B P1B C7B C12B -96.8(3) . . . .
O4B P1B C13B C14B -93.0(3) . . . .
O4B P1B C13B C18B 94.1(3) . . . .
C1B P1B C7B C8B -33.6(3) . . . .
C1B P1B C7B C12B 132.2(3) . . . .
C1B P1B C13B C14B 36.2(3) . . . .
C1B P1B C13B C18B -136.7(3) . . . .
C1B C2B C3B C4B -3.3(5) . . . .
C2B O1B C14B C13B -36.4(5) . . . .
C2B O1B C14B C15B 143.0(3) . . . .
C2B C1B C6B O2B 166.9(3) . . . .
C2B C1B C6B C5B -11.2(5) . . . .
C2B C3B C4B C5B -4.5(5) . . . .
C3B C4B C5B C6B 4.3(5) . . . .
C4B C5B C6B O2B -174.6(3) . . . .
C4B C5B C6B C1B 3.5(5) . . . .
C6B O2B C8B C7B 44.4(5) . . . .
C6B O2B C8B C9B -132.0(3) . . . .
C6B C1B C2B O1B -167.0(3) . . . .
C6B C1B C2B C3B 11.0(5) . . . .
C7B P1B C1B C2B -134.9(3) . . . .
C7B P1B C1B C6B 36.5(3) . . . .
C7B P1B C13B C14B 135.5(3) . . . .
C7B P1B C13B C18B -37.4(3) . . . .
C7B C8B C9B C10B -2.4(5) . . . .
C8B O2B C6B C1B -40.9(4) . . . .
C8B O2B C6B C5B 137.2(3) . . . .
C8B C7B C12B O3B 167.3(3) . . . .
C8B C7B C12B C11B -9.8(5) . . . .
C8B C9B C10B C11B -3.5(6) . . . .
C9B C10B C11B C12B 2.7(6) . . . .
C10B C11B C12B O3B -173.3(3) . . . .
C10B C11B C12B C7B 3.9(5) . . . .
C12B O3B C18B C13B 38.5(5) . . . .
C12B O3B C18B C17B -140.1(4) . . . .
C12B C7B C8B O2B -167.3(3) . . . .
C12B C7B C8B C9B 9.1(5) . . . .
C13B P1B C1B C2B -35.6(3) . . . .
C13B P1B C1B C6B 135.8(3) . . . .
C13B P1B C7B C8B -132.6(3) . . . .
C13B P1B C7B C12B 33.2(3) . . . .
C13B C14B C15B C16B 3.8(5) . . . .
C14B O1B C2B C1B 37.1(5) . . . .
C14B O1B C2B C3B -141.0(3) . . . .
C14B C13B C18B O3B -166.6(3) . . . .
C14B C13B C18B C17B 12.1(5) . . . .
C14B C15B C16B C17B 4.3(6) . . . .
C15B C16B C17B C18B -4.1(6) . . . .
C16B C17B C18B O3B 174.5(3) . . . .
C16B C17B C18B C13B -4.1(5) . . . .
C18B O3B C12B C7B -43.1(5) . . . .
C18B O3B C12B C11B 134.0(4) . . . .
C18B C13B C14B O1B 167.4(3) . . . .
C18B C13B C14B C15B -11.9(5) . . . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(3)
2 0.08(3)

_cod_database_fobs_code 4517230
